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PUBCHEM-ZINC01185202

 MMsINC code: MMs02784557
Type: Neutral
Formula: C26H24N4O5
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=C\1/C(=O)N(c2cc(ccc2)C)C(=
O)NC/1=O
InChI:   InChI=1/C26H24N4O5/c1-17-5-4-6-19(13-17)30-25(33)21(24(32)27-26(30)34)14-18-15-29(22-8-3-2-7-20(18)22)16-23(31)28-9-11-35-12-10-28/h2-8,13-15H,9-12,16H2,1H3,(H,27,32,34)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.501 g/mol  logS: -5.54486  SlogP: 2.74132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052809  Sterimol/B1: 2.35631  Sterimol/B2: 3.01541  Sterimol/B3: 5.2146
  Sterimol/B4: 10.5365  Sterimol/L: 19.1781 
 
 Surface and Volume Properties
  Accessible surface: 755.881  Positive charged surface: 483.652  Negative charged surface: 266.882  Volume: 430.75
  Hydrophobic surface: 595.529  Hydrophilic surface: 160.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.